MMsINC Database Search


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MMsINC code: MMs02726299

Type: Neutral
Formula: C₁₁H₉BrIN₃O

SMILES:

Ic1c[nH]nc1C(=O)Nc1ccc(cc1Br)C

InChI:

InChI=1/C11H9BrIN3O/c1-6-2-3-9(7(12)4-6)15-11(17)10-8(13)5-14-16-10/h2-5H,1H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3442 kcal/mol

Physical Properties
Molecular Weight: 406.021 g/mol	logS: -4.49966	SlogP: 3.33752	Reactive groups: 0

Topological Properties
Globularity: 0.0133236	Sterimol/B1: 2.48605	Sterimol/B2: 3.21826	Sterimol/B3: 4.93509
Sterimol/B4: 5.76214	Sterimol/L: 14.5579

Surface and Volume Properties
Accessible surface: 497.287	Positive charged surface: 194.104	Negative charged surface: 303.183	Volume: 250.5
Hydrophobic surface: 383.737	Hydrophilic surface: 113.55

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.